Information card for entry 4106372

Structure parameters

• Formula: C60 H40 Cl2 F8 Ir2 N12
• Calculated formula: C60 H40 Cl2 F8 Ir2 N12
• SMILES: [Ir]123([Cl][Ir]45(Cl)([n]6[n]3n(cc6c3c4cc(F)cc3F)Cc3ccccc3)[n]3nn(cc3c3c5cc(F)cc3F)Cc3ccccc3)([n]3nn(cc3c3c1cc(F)cc3F)Cc1ccccc1)[n]1nn(cc1c1c2cc(F)cc1F)Cc1ccccc1
• Title of publication: Control of the Mutual Arrangement of Cyclometalated Ligands in Cationic Iridium(III) Complexes. Synthesis, Spectroscopy, and Electroluminescence of the Different Isomers
• Authors of publication: Jesús M. Fernández-Hernández; Cheng-Han Yang; Juan I. Beltrán; Vincent Lemaur; Federico Polo; Roland Fröhlich; Jêrôme Cornil; Luisa De Cola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10543 - 10558
• a: 12.2919 ± 0.0007 Å
• b: 15.2576 ± 0.0006 Å
• c: 18.8846 ± 0.0011 Å
• α: 72.215 ± 0.002°
• β: 81.976 ± 0.003°
• γ: 73.821 ± 0.004°
• Cell volume: 3233.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No